4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol

C16H16ClN3O2 — CID 134867825

IUPAC4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol
SMILESCC(C)(C)c1ccc(O)c(-n2nc3cc(Cl)ccc3[n+]2[O-])c1
InChIInChI=1S/C16H16ClN3O2/c1-16(2,3)10-4-7-15(21)14(8-10)19-18-12-9-11(17)5-6-13(12)20(19)22/h4-9,21H,1-3H3
InChIKeyDAKIBQHBJNJGHA-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.32
Rot. Bonds1

About 4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol

4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol (PubChem CID 134867825) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol
PubChem CID134867825
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol
SMILESCC(C)(C)c1ccc(O)c(-n2nc3cc(Cl)ccc3[n+]2[O-])c1
InChIInChI=1S/C16H16ClN3O2/c1-16(2,3)10-4-7-15(21)14(8-10)19-18-12-9-11(17)5-6-13(12)20(19)22/h4-9,21H,1-3H3
InChIKeyDAKIBQHBJNJGHA-UHFFFAOYSA-N
XLogP3.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Octrizole
CID 62485
UV-328
CID 33263
Tinuvin
CID 62531
2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol
CID 77470
2-(2'-Hydroxy-3'5-di-tert-butylphenyl) benzotriazole
CID 77455
4-tert-Butyl-6-sec-butyl-2-(2H-benzotriazol-2-yl)phenol
CID 118327
Phenol, 2-(2H-benzotriazol-2-yl)-4-(1,1-dimethylethyl)-
CID 76605
2-(Benzotriazol-2-yl)-6-chloro-4-methylphenol
CID 1548153
Octyl 5-tert-butyl-3-(5-chloro-2H-benzotriazole-2-yl)-4-hydroxybenzenepropionate
CID 174297
Benzenepropanoic acid, 3-(5-chloro-2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxy-, 2-ethylhexyl ester
CID 174298
Phenol, 2-(2H-benzotriazol-2-yl)-4-dodecyl-
CID 76594
2-(3'-tert-Butyl-2'-hydroxy-5'-(2-methoxycarbonylethyl)phenyl)-5-chlorobenzotriazole
CID 3019140

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol?
The IUPAC name of 4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol (CID 134867825) is 4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol.
What is the SMILES notation for 4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol?
The canonical SMILES for 4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol is CC(C)(C)c1ccc(O)c(-n2nc3cc(Cl)ccc3[n+]2[O-])c1.
What is the InChIKey of 4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol?
The InChIKey is DAKIBQHBJNJGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-16(2,3)10-4-7-15(21)14(8-10)19-18-12-9-11(17)5-6-13(12)20(19)22/h4-9,21H,1-3H3.
What are the key properties of 4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol?
4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol has a molecular weight of 317.78 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(5-chloro-1-oxidobenzotriazol-1-ium-2-yl)phenol is sourced from PubChem (CID 134867825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).